5-chloro-3-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 825149
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H24ClN3O2/c1-12-14-10-13(19)4-5-15(14)21-16(12)17(23)20-11-18(2,3)22-6-8-24-9-7-22/h4-5,10,21H,6-9,11H2,1-3H3,(H,20,23)
• InChIKey: VCCSJHVYRIRJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.44114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5485296
• LogD (pH = 7.4): 2.617056
• Log P: 2.681087
• 摩尔折射率: 96.9937 cm^3
• 极化性: 38.218822 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.29
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4